3-(propan-2-yl)-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 743433
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H23N3O2S/c1-11(2)16-19-17(23-20-16)14-7-5-9-21(14)18(22)13-10-24-15-8-4-3-6-12(13)15/h10-11,14H,3-9H2,1-2H3
• InChIKey: VJYLFZHGNKYIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-2-pyrrolidinyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4628816
• LogD (pH = 7.4): 4.4628816
• Log P: 4.4628816
• 摩尔折射率: 95.1237 cm^3
• 极化性: 35.132927 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.01
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3